N-(1,3-benzodioxol-5-yl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide

C15H22N3O5S+ — CID 2234575

IUPACN-(1,3-benzodioxol-5-yl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide
SMILESC[NH+]1CCN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)CC1
InChIInChI=1S/C15H21N3O5S/c1-16-5-7-17(8-6-16)15(19)10-18(24(2,20)21)12-3-4-13-14(9-12)23-11-22-13/h3-4,9H,5-8,10-11H2,1-2H3/p+1
InChIKeyOKKCYTPIAPHFFS-UHFFFAOYSA-O
MW356.42 g/mol
LogP-1.46
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide

N-(1,3-benzodioxol-5-yl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide (PubChem CID 2234575) has the molecular formula C15H22N3O5S+ and a molecular weight of 356.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide
PubChem CID2234575
Molecular FormulaC15H22N3O5S+
Molecular Weight356.42 g/mol
Exact Mass356.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide
SMILESC[NH+]1CCN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)CC1
InChIInChI=1S/C15H21N3O5S/c1-16-5-7-17(8-6-16)15(19)10-18(24(2,20)21)12-3-4-13-14(9-12)23-11-22-13/h3-4,9H,5-8,10-11H2,1-2H3/p+1
InChIKeyOKKCYTPIAPHFFS-UHFFFAOYSA-O
XLogP-1.46
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 5-1.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 113156552
N-(4-bromophenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide
CID 7457052
N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 6488919
N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide
CID 6964825
N-(3,5-dichlorophenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide
CID 6964836
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-chlorophenyl)acetamide
CID 6488401
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 28571905
N-(3,4-dimethylphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 764239
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide
CID 43899732
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]ethanesulfonamide
CID 21366839
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502730
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 3542278

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide (CID 2234575) is N-(1,3-benzodioxol-5-yl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide is C[NH+]1CCN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide?
The InChIKey is OKKCYTPIAPHFFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21N3O5S/c1-16-5-7-17(8-6-16)15(19)10-18(24(2,20)21)12-3-4-13-14(9-12)23-11-22-13/h3-4,9H,5-8,10-11H2,1-2H3/p+1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide?
N-(1,3-benzodioxol-5-yl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide has a molecular weight of 356.42 g/mol, XLogP of -1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 2234575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).